• Formula : Ca(Mo3S4)2
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5146
    b = 6.5146
    c = 6.5146
    α = 89.63
    β = 89.63
    γ = 89.63
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 142
  • Band gap = 0.0 eV
    Direct Gap = 0.041 eV
    Metallicity = 0.702
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 62388

Band structure with spin-orbit coupling